(3S)-3-{[(tert-butoxy)carbonyl]amino}-3-[2-(trifluoromethoxy)phenyl]propanoic acid

• ChemBase编号: 810191
• 分子式: C15H18F3NO5
• 平均质量: 349.3023296
• 单一同位素质量: 349.11370734
• SMILES: C(=O)(C[C@@H](c1c(cccc1)OC(F)(F)F)NC(=O)OC(C)(C)C)O
• Canonical SMILES: OC(=O)C[C@@H](c1ccccc1OC(F)(F)F)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C15H18F3NO5/c1-14(2,3)24-13(22)19-10(8-12(20)21)9-6-4-5-7-11(9)23-15(16,17)18/h4-7,10H,8H2,1-3H3,(H,19,22)(H,20,21)/t10-/m0/s1
• InChIKey: UNYVTEIELWDRBS-JTQLQIEISA-N

名称和登记号

名称

• IUPAC标准名: (3S)-3-{[(tert-butoxy)carbonyl]amino}-3-[2-(trifluoromethoxy)phenyl]propanoic acid
• IUPAC传统名: (3S)-3-[(tert-butoxycarbonyl)amino]-3-[2-(trifluoromethoxy)phenyl]propanoic acid
• 别名: (S)-3-TERT-BUTOXYCARBONYLAMINO-3-(2-TRIFLUOROMETHOXY-PHENYL)-PROPIONIC ACID

理论计算性质

• Acid pKa: 4.269519
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.5438597
• LogD (pH = 7.4): 0.8120094
• Log P: 3.7969863
• 摩尔折射率: 72.9289 cm^3
• 极化性: 29.531555 Å^3
• 极化表面积: 84.86 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%